5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol

C39H43F6N7O5S2 — CID 159722516

About 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol (PubChem CID 159722516) has the molecular formula C39H43F6N7O5S2 and a molecular weight of 867.94 g/mol. Its IUPAC name is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

• Compound Name: 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol
• PubChem CID: 159722516
• Molecular Formula: C39H43F6N7O5S2
• Molecular Weight: 867.94 g/mol
• Exact Mass: 867.27
• IUPAC Name: 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol
• SMILES: CCCc1c(OCCCN(C)c2ncc(CO)s2)ccc2c(C(F)(F)F)noc12.[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)s1
• InChI: InChI=1S/C20H21F3N4O2S.C19H22F3N3O3S/c1-4-6-14-16(8-7-15-17(14)29-26-18(15)20(21,22)23)28-10-5-9-27(3)19-25-12-13(30-19)11-24-2;1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h7-8,12H,4-6,9-11H2,1,3H3;6-7,10,26H,3-5,8-9,11H2,1-2H3
• InChIKey: NAFHRBXNWIDZQO-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?

The IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol (CID 159722516) is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol.

What is the SMILES notation for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?

The canonical SMILES for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol is CCCc1c(OCCCN(C)c2ncc(CO)s2)ccc2c(C(F)(F)F)noc12.[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)s1.

What is the InChIKey of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?

The InChIKey is NAFHRBXNWIDZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S.C19H22F3N3O3S/c1-4-6-14-16(8-7-15-17(14)29-26-18(15)20(21,22)23)28-10-5-9-27(3)19-25-12-13(30-19)11-24-2;1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h7-8,12H,4-6,9-11H2,1,3H3;6-7,10,26H,3-5,8-9,11H2,1-2H3.

What are the key properties of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol has a molecular weight of 867.94 g/mol, XLogP of 10.23, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 159722516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).